Mg6Si5
Traditional Materials TRAMP-ID: mp-1073929 · Space group: P1 (#1)
Basic Information
Formula
Mg6Si5
MP-ID
mp-1073929
Elements
2
Sites
22
Density
2.1564
g/cm³
Volume
440.87
ų
Cell a
4.6793
Å
Cell b
6.7027
Å
Cell c
14.3449
Å
α Angle
98.66
°
β Angle
92.17
°
γ Angle
96.88
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.24 | 14.1584 | 28.2 | (0,0,1) |
| 12.50 | 7.0792 | 28.6 | (0,0,2) |
| 13.47 | 6.5726 | 10.0 | (0,1,0) |
| 15.73 | 5.6346 | 1.4 | (0,1,1) |
| 16.91 | 5.2426 | 7.5 | (0,1,-2) |
| 18.80 | 4.7195 | 3.3 | (0,0,3) |
| 19.14 | 4.6380 | 6.5 | (1,0,0) |
| 19.80 | 4.4838 | 10.1 | (1,0,-1) |
| 19.82 | 4.4801 | 19.1 | (0,1,2) |
| 20.49 | 4.3351 | 5.6 | (1,0,1) |
| 21.39 | 4.1535 | 2.0 | (0,1,-3) |
| 22.01 | 4.0391 | 3.1 | (1,-1,0) |
| 22.61 | 3.9326 | 5.7 | (1,-1,1) |
| 24.85 | 3.5836 | 2.3 | (1,1,-1) |
| 24.86 | 3.5811 | 1.9 | (1,1,0) |
| 24.87 | 3.5805 | 16.8 | (1,-1,2) |
| 24.89 | 3.5777 | 1.5 | (0,1,3) |
| 25.90 | 3.4402 | 5.3 | (1,-1,-2) |
| 26.45 | 3.3699 | 6.3 | (1,1,1) |
| 26.67 | 3.3421 | 4.1 | (0,1,-4) |
| 26.87 | 3.3175 | 9.5 | (0,2,-1) |
| 27.13 | 3.2863 | 4.0 | (0,2,0) |
| 27.73 | 3.2176 | 3.8 | (1,0,3) |
| 28.09 | 3.1765 | 2.0 | (0,2,-2) |
Energy Properties
Formation Energy/atom
0.15630
eV/atom
Energy/atom
-3.19910
eV/atom
Energy above Hull
0.2452
eV/atom
Uncorrected Energy
-3.2314
eV/atom
Volume/atom
20.04
ų
c/a Ratio
3.0656
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.545
Element Family
N/A
Solute Fraction
0.455
Interstitial Fraction
0.455
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.688
Family
Mg-based Alloy
Matrix Element
Mg · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073929
Reference Citation
The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073929, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Mg6Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67933300
_cell_length_b 6.70273931
_cell_length_c 14.34490069
_cell_angle_alpha 98.65854719
_cell_angle_beta 92.17191538
_cell_angle_gamma 96.88480351
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6Si5
_chemical_formula_sum 'Mg12 Si10'
_cell_volume 440.86552641
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.79393300 0.05297800 0.02578000 1.0
Mg Mg1 1 0.18672700 0.91608700 0.50948300 1.0
Mg Mg2 1 0.72111900 0.04379300 0.38052500 1.0
Mg Mg3 1 0.66071300 0.77266900 0.63415300 1.0
Mg Mg4 1 0.76695800 0.50681400 0.80158400 1.0
Mg Mg5 1 0.38140400 0.82621100 0.14679700 1.0
Mg Mg6 1 0.64369400 0.58101200 0.39688600 1.0
Mg Mg7 1 0.73807500 0.24137600 0.58905400 1.0
Mg Mg8 1 0.31139900 0.76520300 0.92216700 1.0
Mg Mg9 1 0.27476300 0.35473700 0.12970600 1.0
Mg Mg10 1 0.79739500 0.56583500 0.01702900 1.0
Mg Mg11 1 0.20994800 0.28826000 0.90794900 1.0
Si Si12 1 0.13397800 0.54907900 0.54947400 1.0
Si Si13 1 0.27624300 0.27130700 0.44812400 1.0
Si Si14 1 0.74376500 0.21330300 0.21932300 1.0
Si Si15 1 0.60994600 0.07407300 0.83066900 1.0
Si Si16 1 0.28686100 0.09597700 0.69141600 1.0
Si Si17 1 0.15716000 0.79035300 0.31969100 1.0
Si Si18 1 0.82537200 0.57468400 0.20326800 1.0
Si Si19 1 0.25121600 0.45689800 0.70562400 1.0
Si Si20 1 0.01619800 0.90954600 0.79409300 1.0
Si Si21 1 0.20967100 0.14976600 0.28078100 1.0
